Geometry & MOs

Info

ID:	41573
PubChem CID:	8146361
Reduced:	SO3N4C16H21 (1)
Stoich.:	AB3C4D16E21 (1)
Weight, g/mol:	246.148061
ΔH_f, kcal/mol:	-34.2
Dipole, Da:	8.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803937
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-[(2S)-pentan-2-yl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)OC(=N2)C3=CN=CC=C3

DOS

IR

Vibrations